593006
  -OEChem-04261817263D

 21 21  0     0  0  0  0  0  0999 V2000
    2.3042   -0.9006   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -0.9994   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398    1.8775   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003   -0.2919    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765   -0.9613    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    1.1586   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.1027    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    1.8279    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -0.2514   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -2.0453    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    1.6856    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    2.9140    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -2.7121   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.7120    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -2.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -0.9729   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7801    0.3503   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806    0.3501    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    2.8257   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02070

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MNVMYTVDDOXZLS-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COC1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O3/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5,9H,1-2H3

> <INCHI_KEY>
MNVMYTVDDOXZLS-UHFFFAOYSA-N

> <FORMULA>
C8H10O3

> <MOLECULAR_WEIGHT>
154.165

> <EXACT_MASS>
154.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.61139687537819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dimethoxyphenol

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.3543379629999999

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.387362441750199

> <JCHEM_PKA_STRONGEST_BASIC>
-4.559557736390346

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
40.9653

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dimethoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$